data_WBT # _chem_comp.id WBT _chem_comp.name "3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 444.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WBT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WBT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal WBT F1 F1 F 0 1 N N N 8.517 17.871 37.342 2.822 -2.162 4.752 F1 WBT 1 WBT C2 C2 C 0 1 Y N N 7.778 16.786 37.680 2.029 -1.258 4.136 C2 WBT 2 WBT C3 C3 C 0 1 Y N N 7.396 16.571 39.015 1.001 -0.651 4.837 C3 WBT 3 WBT C4 C4 C 0 1 Y N N 6.634 15.446 39.404 0.181 0.278 4.210 C4 WBT 4 WBT C5 C5 C 0 1 Y N N 6.239 14.584 38.383 0.390 0.600 2.877 C5 WBT 5 WBT C6 C6 C 0 1 Y N N 6.601 14.797 37.030 1.426 -0.009 2.171 C6 WBT 6 WBT C7 C7 C 0 1 Y N N 7.377 15.907 36.691 2.249 -0.938 2.810 C7 WBT 7 WBT C8 C8 C 0 1 N N N 6.169 13.820 35.985 1.654 0.329 0.750 C8 WBT 8 WBT O9 O9 O 0 1 N N N 5.192 13.117 36.215 0.939 1.141 0.196 O9 WBT 9 WBT N10 N10 N 0 1 N N N 6.864 13.740 34.801 2.656 -0.262 0.069 N10 WBT 10 WBT C11 C11 C 0 1 Y N N 6.604 12.800 33.792 2.801 -0.029 -1.302 C11 WBT 11 WBT C12 C12 C 0 1 Y N N 7.623 11.927 33.383 4.075 -0.000 -1.868 C12 WBT 12 WBT C13 C13 C 0 1 Y N N 7.447 10.974 32.407 4.234 0.224 -3.205 C13 WBT 13 WBT C14 C14 C 0 1 Y N N 6.213 10.913 31.757 3.114 0.428 -4.014 C14 WBT 14 WBT C15 C15 C 0 1 Y N N 5.664 10.075 30.682 2.927 0.689 -5.443 C15 WBT 15 WBT C16 C16 C 0 1 Y N N 4.393 10.514 30.503 1.606 0.799 -5.653 C16 WBT 16 WBT N17 N17 N 0 1 Y N N 4.086 11.553 31.369 0.931 0.630 -4.473 N17 WBT 17 WBT C18 C18 C 0 1 N N N 2.802 12.272 31.477 -0.525 0.683 -4.322 C18 WBT 18 WBT C19 C19 C 0 1 N N N 2.016 11.711 32.674 -1.110 -0.716 -4.519 C19 WBT 19 WBT C20 C20 C 0 1 Y N N 1.687 10.269 32.417 -2.608 -0.660 -4.363 C20 WBT 20 WBT C21 C21 C 0 1 Y N N 0.630 9.918 31.566 -3.427 -0.423 -5.456 C21 WBT 21 WBT C22 C22 C 0 1 Y N N 0.378 8.567 31.338 -4.796 -0.380 -5.275 C22 WBT 22 WBT N23 N23 N 0 1 Y N N 1.114 7.629 31.909 -5.324 -0.561 -4.080 N23 WBT 23 WBT C24 C24 C 0 1 Y N N 2.139 7.934 32.700 -4.576 -0.789 -3.018 C24 WBT 24 WBT C25 C25 C 0 1 Y N N 2.456 9.253 32.981 -3.200 -0.852 -3.124 C25 WBT 25 WBT C26 C26 C 0 1 Y N N 5.178 11.821 32.144 1.825 0.401 -3.451 C26 WBT 26 WBT C27 C27 C 0 1 Y N N 5.380 12.769 33.151 1.679 0.165 -2.089 C27 WBT 27 WBT N28 N28 N 0 1 N N N 6.198 15.236 40.758 -0.855 0.887 4.921 N28 WBT 28 WBT C29 C29 C 0 1 N N N 6.157 13.864 41.269 -0.811 0.339 6.283 C29 WBT 29 WBT C30 C30 C 0 1 N N N 5.399 13.895 42.593 -2.025 0.832 7.072 C30 WBT 30 WBT O31 O31 O 0 1 N N N 6.073 14.695 43.561 -3.223 0.347 6.466 O31 WBT 31 WBT C32 C32 C 0 1 N N N 6.214 16.043 43.135 -3.292 0.913 5.157 C32 WBT 32 WBT C33 C33 C 0 1 N N N 6.752 16.199 41.722 -2.111 0.422 4.319 C33 WBT 33 WBT H3 H3 H 0 1 N N N 7.700 17.302 39.783 0.835 -0.901 5.875 H3 WBT 34 WBT H5 H5 H 0 1 N N N 5.623 13.705 38.637 -0.246 1.323 2.389 H5 WBT 35 WBT H7 H7 H 0 1 N N N 7.668 16.081 35.641 3.052 -1.413 2.266 H7 WBT 36 WBT H10 H10 H 0 1 N N N 7.619 14.408 34.646 3.275 -0.849 0.529 H10 WBT 37 WBT H12 H12 H 0 1 N N N 8.611 12.009 33.866 4.943 -0.157 -1.244 H12 WBT 38 WBT H13 H13 H 0 1 N N N 8.260 10.276 32.145 5.224 0.246 -3.636 H13 WBT 39 WBT H15 H15 H 0 1 N N N 6.175 9.263 30.138 3.705 0.777 -6.188 H15 WBT 40 WBT H16 H16 H 0 1 N N N 3.691 10.097 29.761 1.144 0.994 -6.609 H16 WBT 41 WBT H181 1H18 H 0 0 N N N 2.215 12.239 30.530 -0.773 1.044 -3.324 H181 WBT 42 WBT H182 2H18 H 0 0 N N N 2.937 13.377 31.537 -0.943 1.360 -5.067 H182 WBT 43 WBT H191 1H19 H 0 0 N N N 1.109 12.317 32.906 -0.861 -1.076 -5.517 H191 WBT 44 WBT H192 2H19 H 0 0 N N N 2.554 11.857 33.639 -0.692 -1.392 -3.773 H192 WBT 45 WBT H21 H21 H 0 1 N N N 0.011 10.695 31.087 -3.000 -0.273 -6.437 H21 WBT 46 WBT H22 H22 H 0 1 N N N -0.450 8.275 30.670 -5.441 -0.196 -6.121 H22 WBT 47 WBT H24 H24 H 0 1 N N N 2.746 7.124 33.139 -5.045 -0.932 -2.056 H24 WBT 48 WBT H25 H25 H 0 1 N N N 3.305 9.495 33.642 -2.592 -1.039 -2.250 H25 WBT 49 WBT H27 H27 H 0 1 N N N 4.580 13.476 33.428 0.695 0.135 -1.646 H27 WBT 50 WBT H291 1H29 H 0 0 N N N 7.168 13.401 41.356 -0.827 -0.749 6.237 H291 WBT 51 WBT H292 2H29 H 0 0 N N N 5.728 13.139 40.538 0.101 0.668 6.779 H292 WBT 52 WBT H301 1H30 H 0 0 N N N 5.206 12.866 42.977 -1.964 0.467 8.097 H301 WBT 53 WBT H302 2H30 H 0 0 N N N 4.344 14.227 42.452 -2.036 1.922 7.076 H302 WBT 54 WBT H321 1H32 H 0 0 N N N 5.249 16.590 43.247 -4.225 0.611 4.681 H321 WBT 55 WBT H322 2H32 H 0 0 N N N 6.842 16.616 43.856 -3.258 2.000 5.230 H322 WBT 56 WBT H331 1H33 H 0 0 N N N 6.603 17.243 41.360 -2.196 0.815 3.306 H331 WBT 57 WBT H332 2H33 H 0 0 N N N 7.866 16.156 41.721 -2.117 -0.667 4.288 H332 WBT 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal WBT F1 C2 SING N N 1 WBT C2 C3 DOUB Y N 2 WBT C2 C7 SING Y N 3 WBT C3 C4 SING Y N 4 WBT C3 H3 SING N N 5 WBT C4 C5 DOUB Y N 6 WBT C4 N28 SING N N 7 WBT C5 C6 SING Y N 8 WBT C5 H5 SING N N 9 WBT C6 C7 DOUB Y N 10 WBT C6 C8 SING N N 11 WBT C7 H7 SING N N 12 WBT C8 O9 DOUB N N 13 WBT C8 N10 SING N N 14 WBT N10 C11 SING N N 15 WBT N10 H10 SING N N 16 WBT C11 C12 DOUB Y N 17 WBT C11 C27 SING Y N 18 WBT C12 C13 SING Y N 19 WBT C12 H12 SING N N 20 WBT C13 C14 DOUB Y N 21 WBT C13 H13 SING N N 22 WBT C14 C15 SING Y N 23 WBT C14 C26 SING Y N 24 WBT C15 C16 DOUB Y N 25 WBT C15 H15 SING N N 26 WBT C16 N17 SING Y N 27 WBT C16 H16 SING N N 28 WBT N17 C18 SING N N 29 WBT N17 C26 SING Y N 30 WBT C18 C19 SING N N 31 WBT C18 H181 SING N N 32 WBT C18 H182 SING N N 33 WBT C19 C20 SING N N 34 WBT C19 H191 SING N N 35 WBT C19 H192 SING N N 36 WBT C20 C21 DOUB Y N 37 WBT C20 C25 SING Y N 38 WBT C21 C22 SING Y N 39 WBT C21 H21 SING N N 40 WBT C22 N23 DOUB Y N 41 WBT C22 H22 SING N N 42 WBT N23 C24 SING Y N 43 WBT C24 C25 DOUB Y N 44 WBT C24 H24 SING N N 45 WBT C25 H25 SING N N 46 WBT C26 C27 DOUB Y N 47 WBT C27 H27 SING N N 48 WBT N28 C29 SING N N 49 WBT N28 C33 SING N N 50 WBT C29 C30 SING N N 51 WBT C29 H291 SING N N 52 WBT C29 H292 SING N N 53 WBT C30 O31 SING N N 54 WBT C30 H301 SING N N 55 WBT C30 H302 SING N N 56 WBT O31 C32 SING N N 57 WBT C32 C33 SING N N 58 WBT C32 H321 SING N N 59 WBT C32 H322 SING N N 60 WBT C33 H331 SING N N 61 WBT C33 H332 SING N N 62 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor WBT SMILES ACDLabs 10.04 "O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5" WBT SMILES_CANONICAL CACTVS 3.341 "Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5" WBT SMILES CACTVS 3.341 "Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5" WBT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5" WBT SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5" WBT InChI InChI 1.03 "InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)" WBT InChIKey InChI 1.03 CPFBZMFUCGHBAP-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier WBT "SYSTEMATIC NAME" ACDLabs 10.04 "3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide" WBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)indol-6-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WBT "Create component" 2004-11-05 RCSB WBT "Modify descriptor" 2011-06-04 RCSB #